(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine

C17H23N5O4 — CID 59964797

IUPAC(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1/C=N/OC(C)/C(C)=N/OC
InChIInChI=1S/C17H23N5O4/c1-12(20-23-3)13(2)26-19-11-14-7-5-6-8-15(14)16(21-24-4)17-18-9-10-25-22-17/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/b19-11+,20-12+,21-16+
InChIKeyVFEITPIHYYOCLN-AZMGESJMSA-N
MW361.40 g/mol
LogP1.73
Rot. Bonds8

About (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine

(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine (PubChem CID 59964797) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine
PubChem CID59964797
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine
SMILESCO/N=C(/C1=NCCON1)c1ccccc1/C=N/OC(C)/C(C)=N/OC
InChIInChI=1S/C17H23N5O4/c1-12(20-23-3)13(2)26-19-11-14-7-5-6-8-15(14)16(21-24-4)17-18-9-10-25-22-17/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/b19-11+,20-12+,21-16+
InChIKeyVFEITPIHYYOCLN-AZMGESJMSA-N
XLogP1.73
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine with MolForge

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Related Compounds

(E)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2,3-dimethylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 20666315
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]propan-2-imine
CID 72599746
2-[(2-hydroxyphenyl)methylideneamino]oxy-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 5139563
N-[[2-[C-(4,5-dihydro-1,2-oxazol-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139785194
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
CID 59868630
(E)-N-[(E)-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]-1-[3-(trifluoromethyl)phenyl]ethanimine
CID 22091285
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 87946066
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-(2-fluorophenyl)methylideneamino]oxypropanamide
CID 7703583
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride
CID 54328671
1-[(2-trimethoxysilylphenyl)methylideneamino]oxyethanamine
CID 173111846

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine?
The IUPAC name of (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine (CID 59964797) is (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine.
What is the SMILES notation for (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine?
The canonical SMILES for (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine is CO/N=C(/C1=NCCON1)c1ccccc1/C=N/OC(C)/C(C)=N/OC.
What is the InChIKey of (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine?
The InChIKey is VFEITPIHYYOCLN-AZMGESJMSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-12(20-23-3)13(2)26-19-11-14-7-5-6-8-15(14)16(21-24-4)17-18-9-10-25-22-17/h5-8,11,13H,9-10H2,1-4H3,(H,18,22)/b19-11+,20-12+,21-16+.
What are the key properties of (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine?
(E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine has a molecular weight of 361.40 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-[2-[(E)-C-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxycarbonimidoyl]phenyl]methylideneamino]oxy-N-methoxybutan-2-imine is sourced from PubChem (CID 59964797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).